9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate

C52H91N5O6 — CID 101476796

IUPAC9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
SMILESCCCCCCCCCCn1cc(CCCCCCCCCOC(=O)c2cc(OCCCCCC(=O)NCCCCCC)cc(OCCCCCC(=O)NCCCCCC)c2)nn1
InChIInChI=1S/C52H91N5O6/c1-4-7-10-13-14-17-20-29-38-57-45-47(55-56-57)33-24-19-16-15-18-21-30-41-63-52(60)46-42-48(61-39-31-22-25-34-50(58)53-36-27-11-8-5-2)44-49(43-46)62-40-32-23-26-35-51(59)54-37-28-12-9-6-3/h42-45H,4-41H2,1-3H3,(H,53,58)(H,54,59)
InChIKeySTYPXODERMQOCT-UHFFFAOYSA-N
MW882.33 g/mol
LogP12.82
Rot. Bonds44

About 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate

9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate (PubChem CID 101476796) has the molecular formula C52H91N5O6 and a molecular weight of 882.33 g/mol. Its IUPAC name is 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate.

Molecular Properties

Compound Name9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
PubChem CID101476796
Molecular FormulaC52H91N5O6
Molecular Weight882.33 g/mol
Exact Mass881.70
IUPAC Name9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
SMILESCCCCCCCCCCn1cc(CCCCCCCCCOC(=O)c2cc(OCCCCCC(=O)NCCCCCC)cc(OCCCCCC(=O)NCCCCCC)c2)nn1
InChIInChI=1S/C52H91N5O6/c1-4-7-10-13-14-17-20-29-38-57-45-47(55-56-57)33-24-19-16-15-18-21-30-41-63-52(60)46-42-48(61-39-31-22-25-34-50(58)53-36-27-11-8-5-2)44-49(43-46)62-40-32-23-26-35-51(59)54-37-28-12-9-6-3/h42-45H,4-41H2,1-3H3,(H,53,58)(H,54,59)
InChIKeySTYPXODERMQOCT-UHFFFAOYSA-N
XLogP12.82
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.33
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate with MolForge

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Related Compounds

ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 102220064
5-[3-[5-oxo-5-(pentylamino)pentoxy]-5-propylphenoxy]-N-pentylpentanamide
CID 90738357
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90942286
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231347
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?
The IUPAC name of 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate (CID 101476796) is 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate.
What is the SMILES notation for 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?
The canonical SMILES for 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate is CCCCCCCCCCn1cc(CCCCCCCCCOC(=O)c2cc(OCCCCCC(=O)NCCCCCC)cc(OCCCCCC(=O)NCCCCCC)c2)nn1.
What is the InChIKey of 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?
The InChIKey is STYPXODERMQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H91N5O6/c1-4-7-10-13-14-17-20-29-38-57-45-47(55-56-57)33-24-19-16-15-18-21-30-41-63-52(60)46-42-48(61-39-31-22-25-34-50(58)53-36-27-11-8-5-2)44-49(43-46)62-40-32-23-26-35-51(59)54-37-28-12-9-6-3/h42-45H,4-41H2,1-3H3,(H,53,58)(H,54,59).
What are the key properties of 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?
9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate has a molecular weight of 882.33 g/mol, XLogP of 12.82, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate is sourced from PubChem (CID 101476796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).